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Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a serious threat to world health. Exploring new molecular possibilities is essential in order to create newer antifungal medicines to address this challenge. Herein, the use of density functional theory at the B3LYP-D3BJ/aug-cc-pVDZ method along with the in silico molecular docking was utilized to examine the effects of polar (DMSO, ethanol, water) solvation on the reactivity, spectral (NMR, UV, FT-IR) investigation, and the antifungal potential of a bis[ethyl2-(4-hydroxy-3-{(E)-[(1,3-benzothiazol-2-yl)inimo]methyl} phenyl)-4-methyl-1,3-thiazole-5-carbo -xylate (BTZ). The study finds that polar solvents exert a notable influence on BTZ's reactivity, with the highest energy gap observed in the gas phase with a value of 3.4939 eV while in the solvents; the values are 3.4477, 3.4477, and 3.4422 eV for DMSO, ethanol, and water, respectively. This observation implies that BTZ may exhibit varying degrees of reactivity under different solvents. To evaluate BTZ's suitability as a potential antifungal agent, absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted which reveals that BTZ adheres to Lipinski's rule of five, demonstrating its drug-like potential. Molecular docking simulations against Candida albicans proteins (1ZAP and 6ZDU) show promising binding affinities, with BTZ exhibiting a strong interaction with 1ZAP (-5.4 kcal/mol). The findings of this research contribute valuable insights into the reactivity and potential antifungal activity of BTZ, providing a promising candidate for further exploration in the quest for effective treatments against Candida infections.

Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the body's immune defense—has captured increased interest from modern researchers. This study, investigate the possible antilymphoma characteristics of benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level of theory. This study aims to provide a comprehensive understanding of the electronic and spectroscopic behavior of benzo[1,2_d:4,5] bisthiazole (BBT), given the diverse range of applications for thiazole derivatives. We investigate the impact of solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, electronic features, and its interaction through molecular docking. Our findings reveal intriguing insights into BBT's reactivity, highlighting its enhanced reactivity in benzene with an energy gap of 4.6406 eV, while demonstrating greater stability in water with an energy gap of 4.6490 eV. Notably, the analysis of high-energy transitions reveals prevalent n-π* transitions, while some transitions, though absent in UV spectra due to their low oscillator strength, are also identified. The dominant transitions, constituting around 74.85 to 75.57% contribution, are characterized across various solvents, emphasizing their significance. Impressively, molecular docking underscores BBT's potential bioactivity against lymphoma, with a docking score of -6.3 kcal/mol. Moreover, the interaction analysis with 6TOF-BBT reveals favorable hydrogen bonding with essential amino acids, histidine (HIS: 116), and glycine (GLY:55), along the polypeptide chain A of the receptor. These hydrogen bonds are notably well-structured at bond distances of 2.75 Å and 2.99 Å, respectively, further elucidating BBT's unique interaction mechanisms.

The hazards of pollution are highlighted by gas exposure, and creating effective adsorbents is essential for maintaining clean air, the environment, and human health. In our study, employing the DFT/M062x/def2svp level of theory, the potentials of metal-doped (Na, Zn, and Al) fullerene surfaces as efficient adsorbents for CN, CNCl, and NO2 gases were evaluated. Investigation revealed that the introduction of metal dopants has visible impacts on the structural and electronic properties of fullerene surfaces. Specifically, a slight increase in the bond length of C–C bonds, with protruded bonds forming between the doped atoms and carbon atoms, was observed. The obtained energy gap (Eg) demonstrated a consistent reduction across the doped surfaces, indicative of heightened sensitivity toward the gas analytes. C59Al exhibited a higher Eg (3.876 eV), while C59Zn displayed a lower value (3.103 eV) compared to C59Na. Topology analysis using the quantum theory of atoms in molecules (QTAIM) predicted non-covalent interactions between gas analytes and metal-doped fullerene surfaces, a finding that was further substantiated by the analysis of non-covalent interactions. Focusing on CN gas adsorption, distinct behaviors emerged, where C59Na exhibited strong adsorption (Eads = −2.67 eV), surpassing C59Al (−1.82 eV) and C59Zn (−0.64 eV). A similar trend was observed for CNCl and NO2 gas adsorption, with C59Na consistently showing higher adsorption energies. This alignment was corroborated by frontier molecular orbital (FMO) and natural bond orbital (NBO) analyses. The results for dipole moment and recovery time emulated those of adsorption energy, emphasizing the stability and uniformity in adsorbed states. This collective evidence highlights the potential of doped surfaces to effectively adsorb specific gas molecules, offering insights into their applicability in gas sensing and environmental remediation. [ABSTRACT FROM AUTHOR]